6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol

C24H25FN4O — CID 154676972

IUPAC6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C24H25FN4O/c1-14(18-10-17-4-3-6-24(2,29-17)23(18)25)20-12-28-21(13-27-20)19-8-15-5-7-26-11-16(15)9-22(19)30/h5,7-9,11-13,17-18,23,29-30H,1,3-4,6,10H2,2H3/t17-,18+,23+,24+/m1/s1
InChIKeySOLFYVHCCGUGOP-MBPAZGTNSA-N
MW404.49 g/mol
LogP4.67
Rot. Bonds3

About 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154676972) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154676972
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C24H25FN4O/c1-14(18-10-17-4-3-6-24(2,29-17)23(18)25)20-12-28-21(13-27-20)19-8-15-5-7-26-11-16(15)9-22(19)30/h5,7-9,11-13,17-18,23,29-30H,1,3-4,6,10H2,2H3/t17-,18+,23+,24+/m1/s1
InChIKeySOLFYVHCCGUGOP-MBPAZGTNSA-N
XLogP4.67
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol (CID 154676972) is 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol is C=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@@H]1C[C@H]2CCC[C@](C)(N2)[C@H]1F.
What is the InChIKey of 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is SOLFYVHCCGUGOP-MBPAZGTNSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-14(18-10-17-4-3-6-24(2,29-17)23(18)25)20-12-28-21(13-27-20)19-8-15-5-7-26-11-16(15)9-22(19)30/h5,7-9,11-13,17-18,23,29-30H,1,3-4,6,10H2,2H3/t17-,18+,23+,24+/m1/s1.
What are the key properties of 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 404.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).